IMPPAT Phytochemical information: 
Cnidimol D

Cnidimol D
Summary

SMILES: OC/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)CO)/C
InChI: InChI=1S/C15H16O6/c1-8(6-16)2-3-10-11(18)5-13-14(15(10)20)12(19)4-9(7-17)21-13/h2,4-5,16-18,20H,3,6-7H2,1H3/b8-2-
InChIKey: CQTONRDCBOIOBP-WAPJZHGLSA-N
DeepSMILES: OC/C=C\CccO)cccc6O))c=O)cco6)CO))))))))))))/C
Scaffold Graph/Node/Bond level: O=c1ccoc2ccccc12
Scaffold Graph/Node level: OC1CCOC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: CO; C/C=C(\C)C; cO; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Chromanes
NP Classifier Class: Chromones
Synonymous chemical names:
cnidimol d
External chemical identifiers:
CID:CID_70682746; ChEMBL:CHEMBL2087920; ZINC:ZINC000013404353
Chemical structure download


Cnidimol D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 292.29
Log P RDKit 1.18
Topological polar surface area (Å2) RDKit 111.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.27
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Cnidimol D
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63


Cnidimol D
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No